In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGL0301D0PD
Common Name	TG(18:4(6Z,9Z,12Z,15Z)/14:1(9Z)/10:0)
Systematic Name	1-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-2-(9Z-tetradecenoyl)-3-decanoyl-sn- glycerol
Synonyms	TG(42:5); TG(10:0_14:1_18:4)
Exact Mass	712.5642 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C45H76O6
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Triacylglycerols [GL0301]
PubChem Compound ID (CID)	-
InChIKey	HCFXRWGOHOJKJA-XLDZZNICSA-N
InChI	InChI=1S/C45H76O6/c1-4-7-10-13-16-18-20-21-22-23-25-26-29-32-35-38-44(47)50-41-4 2(40-49-43(46)37-34-31-28-15-12-9-6-3)51-45(48)39-36-33-30-27-24-19-17-14-11-8-5 -2/h7,10,14,16-18,21-22,25-26,42H,4-6,8-9,11-13,15,19-20,23-24,27-41H2,1-3H3/b10 -7-,17-14-,18-16-,22-21-,26-25-/t42-/m0/s1
SMILES	C(OC(=O)CCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCC/C=C\C/C=C\C/C=C\C/C= C\CC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)